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78779-87-0 | 6H-Purin-6-one, 1,7-dihydro-2-(((7R,8S,9R,10S)-7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)amino)-
CAS No: 78779-87-0 Catalog No: AG005DHT MDL No:
Product Description
Catalog Number:
AG005DHT
Chemical Name:
6H-Purin-6-one, 1,7-dihydro-2-(((7R,8S,9R,10S)-7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)amino)-
CAS Number:
78779-87-0
Molecular Formula:
C25H19N5O4
Molecular Weight:
453.4495
IUPAC Name:
2-[[(7R,8S,9R,10S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl]amino]-1,7-dihydropurin-6-one
InChI:
InChI=1S/C25H19N5O4/c31-20-14-8-12-5-4-10-2-1-3-11-6-7-13(16(12)15(10)11)17(14)18(21(32)22(20)33)28-25-29-23-19(24(34)30-25)26-9-27-23/h1-9,18,20-22,31-33H,(H3,26,27,28,29,30,34)/t18-,20+,21+,22-/m0/s1
InChI Key:
AIVSSPXQYKNOSI-PDGJWGCVSA-N
SMILES:
O[C@H]1[C@@H](O)[C@H](O)c2c([C@@H]1Nc1nc3nc[nH]c3c(=O)[nH]1)c1ccc3c4c1c(c2)ccc4ccc3
Properties
Complexity:
870
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
453.144g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
453.458g/mol
Monoisotopic Mass:
453.144g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
143A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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